[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

C23H28N2O5 — CID 3692013

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1
InChIInChI=1S/C23H28N2O5/c1-15-6-4-7-18(10-15)23(28)24-12-22(27)30-14-21(26)20-11-16(2)25(17(20)3)13-19-8-5-9-29-19/h4,6-7,10-11,19H,5,8-9,12-14H2,1-3H3,(H,24,28)
InChIKeyOQHFLDSVCLZTSJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.75
Rot. Bonds8

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 3692013) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
PubChem CID3692013
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1
InChIInChI=1S/C23H28N2O5/c1-15-6-4-7-18(10-15)23(28)24-12-22(27)30-14-21(26)20-11-16(2)25(17(20)3)13-19-8-5-9-29-19/h4,6-7,10-11,19H,5,8-9,12-14H2,1-3H3,(H,24,28)
InChIKeyOQHFLDSVCLZTSJ-UHFFFAOYSA-N
XLogP2.75
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate with MolForge

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Related Compounds

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16288911
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 2468954
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2482926
2-oxo-1H-pyridine-3-carboxylic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester
CID 2522066
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534587
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2535551
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2539968
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 2997962
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 3996558
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 4336826
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
CID 4662773
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 4797420

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (CID 3692013) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is OQHFLDSVCLZTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-15-6-4-7-18(10-15)23(28)24-12-22(27)30-14-21(26)20-11-16(2)25(17(20)3)13-19-8-5-9-29-19/h4,6-7,10-11,19H,5,8-9,12-14H2,1-3H3,(H,24,28).
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 412.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 3692013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).